5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide

C39H35N11O3S2 — CID 143513592

IUPAC5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(-c2nc(NC3CC3c3ccc(COc4ccc(-c5nc(NC6CC6)nc6sc(C(N)=O)c(N)c56)cn4)cc3)nc3sc(C(N)=O)c(N)c23)cc1
InChIInChI=1S/C39H35N11O3S2/c1-17-2-6-20(7-3-17)30-26-28(40)32(34(42)51)54-36(26)50-39(47-30)46-24-14-23(24)19-8-4-18(5-9-19)16-53-25-13-10-21(15-44-25)31-27-29(41)33(35(43)52)55-37(27)49-38(48-31)45-22-11-12-22/h2-10,13,15,22-24H,11-12,14,16,40-41H2,1H3,(H2,42,51)(H2,43,52)(H,45,48,49)(H,46,47,50)
InChIKeyXBSLSLAWLDHDMB-UHFFFAOYSA-N
MW769.92 g/mol
LogP6.22
Rot. Bonds12

About 5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 143513592) has the molecular formula C39H35N11O3S2 and a molecular weight of 769.92 g/mol. Its IUPAC name is 5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID143513592
Molecular FormulaC39H35N11O3S2
Molecular Weight769.92 g/mol
Exact Mass769.24
IUPAC Name5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(-c2nc(NC3CC3c3ccc(COc4ccc(-c5nc(NC6CC6)nc6sc(C(N)=O)c(N)c56)cn4)cc3)nc3sc(C(N)=O)c(N)c23)cc1
InChIInChI=1S/C39H35N11O3S2/c1-17-2-6-20(7-3-17)30-26-28(40)32(34(42)51)54-36(26)50-39(47-30)46-24-14-23(24)19-8-4-18(5-9-19)16-53-25-13-10-21(15-44-25)31-27-29(41)33(35(43)52)55-37(27)49-38(48-31)45-22-11-12-22/h2-10,13,15,22-24H,11-12,14,16,40-41H2,1H3,(H2,42,51)(H2,43,52)(H,45,48,49)(H,46,47,50)
InChIKeyXBSLSLAWLDHDMB-UHFFFAOYSA-N
XLogP6.22
TPSA235.96 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500769.92
LogP ≤ 56.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 143513592) is 5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(-c2nc(NC3CC3c3ccc(COc4ccc(-c5nc(NC6CC6)nc6sc(C(N)=O)c(N)c56)cn4)cc3)nc3sc(C(N)=O)c(N)c23)cc1.
What is the InChIKey of 5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XBSLSLAWLDHDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N11O3S2/c1-17-2-6-20(7-3-17)30-26-28(40)32(34(42)51)54-36(26)50-39(47-30)46-24-14-23(24)19-8-4-18(5-9-19)16-53-25-13-10-21(15-44-25)31-27-29(41)33(35(43)52)55-37(27)49-38(48-31)45-22-11-12-22/h2-10,13,15,22-24H,11-12,14,16,40-41H2,1H3,(H2,42,51)(H2,43,52)(H,45,48,49)(H,46,47,50).
What are the key properties of 5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 769.92 g/mol, XLogP of 6.22, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[4-[[5-[5-amino-6-carbamoyl-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]phenyl]cyclopropyl]amino]-4-(4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 143513592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).