N-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide

C45H60N12O4 — CID 123593204

IUPACN-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(CC3(C)CC(CNc4ccnc(-c5cc(NC(=O)C6CCCNC6)ncn5)c4)CCO3)nc(-c3cc(NC(=O)C4CCNC4)ncn3)c2)CCO1
InChIInChI=1S/C45H60N12O4/c1-44(2)20-29(8-13-60-44)23-50-34-15-35(55-39(17-34)38-19-41(54-28-52-38)57-43(59)32-6-11-47-26-32)22-45(3)21-30(9-14-61-45)24-49-33-7-12-48-36(16-33)37-18-40(53-27-51-37)56-42(58)31-5-4-10-46-25-31/h7,12,15-19,27-32,46-47H,4-6,8-11,13-14,20-26H2,1-3H3,(H,48,49)(H,50,55)(H,51,53,56,58)(H,52,54,57,59)
InChIKeyHTCVLKHEESCKQG-UHFFFAOYSA-N
MW833.05 g/mol
LogP5.33
Rot. Bonds14

About N-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide

N-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 123593204) has the molecular formula C45H60N12O4 and a molecular weight of 833.05 g/mol. Its IUPAC name is N-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID123593204
Molecular FormulaC45H60N12O4
Molecular Weight833.05 g/mol
Exact Mass832.49
IUPAC NameN-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(CC3(C)CC(CNc4ccnc(-c5cc(NC(=O)C6CCCNC6)ncn5)c4)CCO3)nc(-c3cc(NC(=O)C4CCNC4)ncn3)c2)CCO1
InChIInChI=1S/C45H60N12O4/c1-44(2)20-29(8-13-60-44)23-50-34-15-35(55-39(17-34)38-19-41(54-28-52-38)57-43(59)32-6-11-47-26-32)22-45(3)21-30(9-14-61-45)24-49-33-7-12-48-36(16-33)37-18-40(53-27-51-37)56-42(58)31-5-4-10-46-25-31/h7,12,15-19,27-32,46-47H,4-6,8-11,13-14,20-26H2,1-3H3,(H,48,49)(H,50,55)(H,51,53,56,58)(H,52,54,57,59)
InChIKeyHTCVLKHEESCKQG-UHFFFAOYSA-N
XLogP5.33
TPSA202.12 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500833.05
LogP ≤ 55.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze N-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide
CID 50991962
N-[6-[2-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 123708142
N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 123306855
N-[4-[2-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide
CID 123845961
N-[5-chloro-4-[2-chloro-5-[(2,2-dimethyloxan-4-yl)methylamino]phenyl]-2-pyridinyl]morpholine-2-carboxamide
CID 77401597
N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 25227433
(2R)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]morpholine-2-carboxamide
CID 67221737
(3S)-N-(1,2-oxazol-3-yl)piperidine-3-carboxamide
CID 81139342
N-[5-fluoro-4-[6-(oxan-4-ylmethylamino)pyridazin-4-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 123410226
(3S)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 67033459
(3R)-N-[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]piperidine-3-carboxamide
CID 90412986
methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67043652

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide (CID 123593204) is N-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide is CC1(C)CC(CNc2cc(CC3(C)CC(CNc4ccnc(-c5cc(NC(=O)C6CCCNC6)ncn5)c4)CCO3)nc(-c3cc(NC(=O)C4CCNC4)ncn3)c2)CCO1.
What is the InChIKey of N-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is HTCVLKHEESCKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60N12O4/c1-44(2)20-29(8-13-60-44)23-50-34-15-35(55-39(17-34)38-19-41(54-28-52-38)57-43(59)32-6-11-47-26-32)22-45(3)21-30(9-14-61-45)24-49-33-7-12-48-36(16-33)37-18-40(53-27-51-37)56-42(58)31-5-4-10-46-25-31/h7,12,15-19,27-32,46-47H,4-6,8-11,13-14,20-26H2,1-3H3,(H,48,49)(H,50,55)(H,51,53,56,58)(H,52,54,57,59).
What are the key properties of N-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide?
N-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 833.05 g/mol, XLogP of 5.33, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 123593204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).