4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide

C50H61F2N17O7 — CID 126683597

IUPAC4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide
SMILESCC(C)NC(=O)c1nc(OCC2(C#N)CC2OC[C@@H](C)NC(=O)c2cc(N3CCC(c4ccc(N)c(C(N)=O)n4)CC3)nc(OCC3CC3(F)F)n2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C50H61F2N17O7/c1-27(2)59-45(72)43-64-46(69-11-7-29(8-12-69)22-73-37-15-31(19-57-41(37)55)36-20-67(4)26-58-36)66-48(65-43)76-25-49(24-53)18-38(49)74-21-28(3)60-44(71)35-16-39(63-47(62-35)75-23-32-17-50(32,51)52)68-13-9-30(10-14-68)34-6-5-33(54)40(61-34)42(56)70/h5-6,15-16,19-20,26-30,32,38H,7-14,17-18,21-23,25,54H2,1-4H3,(H2,55,57)(H2,56,70)(H,59,72)(H,60,71)/t28-,32?,38?,49?/m1/s1
InChIKeyZQCVMQBJFLJLSO-DOQQUFSESA-N
MW1050.15 g/mol
LogP3.46
Rot. Bonds21

About 4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide

4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide (PubChem CID 126683597) has the molecular formula C50H61F2N17O7 and a molecular weight of 1050.15 g/mol. Its IUPAC name is 4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide
PubChem CID126683597
Molecular FormulaC50H61F2N17O7
Molecular Weight1050.15 g/mol
Exact Mass1049.49
IUPAC Name4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide
SMILESCC(C)NC(=O)c1nc(OCC2(C#N)CC2OC[C@@H](C)NC(=O)c2cc(N3CCC(c4ccc(N)c(C(N)=O)n4)CC3)nc(OCC3CC3(F)F)n2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C50H61F2N17O7/c1-27(2)59-45(72)43-64-46(69-11-7-29(8-12-69)22-73-37-15-31(19-57-41(37)55)36-20-67(4)26-58-36)66-48(65-43)76-25-49(24-53)18-38(49)74-21-28(3)60-44(71)35-16-39(63-47(62-35)75-23-32-17-50(32,51)52)68-13-9-30(10-14-68)34-6-5-33(54)40(61-34)42(56)70/h5-6,15-16,19-20,26-30,32,38H,7-14,17-18,21-23,25,54H2,1-4H3,(H2,55,57)(H2,56,70)(H,59,72)(H,60,71)/t28-,32?,38?,49?/m1/s1
InChIKeyZQCVMQBJFLJLSO-DOQQUFSESA-N
XLogP3.46
TPSA328.57 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.15
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide (CID 126683597) is 4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide is CC(C)NC(=O)c1nc(OCC2(C#N)CC2OC[C@@H](C)NC(=O)c2cc(N3CCC(c4ccc(N)c(C(N)=O)n4)CC3)nc(OCC3CC3(F)F)n2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1.
What is the InChIKey of 4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide?
The InChIKey is ZQCVMQBJFLJLSO-DOQQUFSESA-N. The full InChI is InChI=1S/C50H61F2N17O7/c1-27(2)59-45(72)43-64-46(69-11-7-29(8-12-69)22-73-37-15-31(19-57-41(37)55)36-20-67(4)26-58-36)66-48(65-43)76-25-49(24-53)18-38(49)74-21-28(3)60-44(71)35-16-39(63-47(62-35)75-23-32-17-50(32,51)52)68-13-9-30(10-14-68)34-6-5-33(54)40(61-34)42(56)70/h5-6,15-16,19-20,26-30,32,38H,7-14,17-18,21-23,25,54H2,1-4H3,(H2,55,57)(H2,56,70)(H,59,72)(H,60,71)/t28-,32?,38?,49?/m1/s1.
What are the key properties of 4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide?
4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide has a molecular weight of 1050.15 g/mol, XLogP of 3.46, 21 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 126683597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).