3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine

C47H53Cl2N17S2 — CID 126565346

IUPAC3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine
SMILESCCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3CCC(NC(CN)C(C)c4[nH]c5nc(Sc6ccc7c(N8CC(CN)C8)nc(C)nc7c6)nc(N6CC[C@H](N)C6)c5c4Cl)C3)c2c1Cl
InChIInChI=1S/C47H53Cl2N17S2/c1-4-31-38(48)36-41(58-31)60-47(68-29-15-34-32(54-18-29)6-5-11-53-34)62-44(36)65-13-10-27(22-65)57-35(17-51)23(2)40-39(49)37-42(59-40)61-46(63-45(37)64-12-9-26(52)21-64)67-28-7-8-30-33(14-28)55-24(3)56-43(30)66-19-25(16-50)20-66/h5-8,11,14-15,18,23,25-27,35,57H,4,9-10,12-13,16-17,19-22,50-52H2,1-3H3,(H,58,60,62)(H,59,61,63)/t23?,26-,27?,35?/m0/s1
InChIKeyCJZBOIGXGPQKJK-QSFYZHSFSA-N
MW991.10 g/mol
LogP6.83
Rot. Bonds14

About 3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine

3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine (PubChem CID 126565346) has the molecular formula C47H53Cl2N17S2 and a molecular weight of 991.10 g/mol. Its IUPAC name is 3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine.

Molecular Properties

Compound Name3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine
PubChem CID126565346
Molecular FormulaC47H53Cl2N17S2
Molecular Weight991.10 g/mol
Exact Mass989.35
IUPAC Name3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine
SMILESCCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3CCC(NC(CN)C(C)c4[nH]c5nc(Sc6ccc7c(N8CC(CN)C8)nc(C)nc7c6)nc(N6CC[C@H](N)C6)c5c4Cl)C3)c2c1Cl
InChIInChI=1S/C47H53Cl2N17S2/c1-4-31-38(48)36-41(58-31)60-47(68-29-15-34-32(54-18-29)6-5-11-53-34)62-44(36)65-13-10-27(22-65)57-35(17-51)23(2)40-39(49)37-42(59-40)61-46(63-45(37)64-12-9-26(52)21-64)67-28-7-8-30-33(14-28)55-24(3)56-43(30)66-19-25(16-50)20-66/h5-8,11,14-15,18,23,25-27,35,57H,4,9-10,12-13,16-17,19-22,50-52H2,1-3H3,(H,58,60,62)(H,59,61,63)/t23?,26-,27?,35?/m0/s1
InChIKeyCJZBOIGXGPQKJK-QSFYZHSFSA-N
XLogP6.83
TPSA234.51 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500991.10
LogP ≤ 56.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine?
The IUPAC name of 3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine (CID 126565346) is 3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine.
What is the SMILES notation for 3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine?
The canonical SMILES for 3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine is CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3CCC(NC(CN)C(C)c4[nH]c5nc(Sc6ccc7c(N8CC(CN)C8)nc(C)nc7c6)nc(N6CC[C@H](N)C6)c5c4Cl)C3)c2c1Cl.
What is the InChIKey of 3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine?
The InChIKey is CJZBOIGXGPQKJK-QSFYZHSFSA-N. The full InChI is InChI=1S/C47H53Cl2N17S2/c1-4-31-38(48)36-41(58-31)60-47(68-29-15-34-32(54-18-29)6-5-11-53-34)62-44(36)65-13-10-27(22-65)57-35(17-51)23(2)40-39(49)37-42(59-40)61-46(63-45(37)64-12-9-26(52)21-64)67-28-7-8-30-33(14-28)55-24(3)56-43(30)66-19-25(16-50)20-66/h5-8,11,14-15,18,23,25-27,35,57H,4,9-10,12-13,16-17,19-22,50-52H2,1-3H3,(H,58,60,62)(H,59,61,63)/t23?,26-,27?,35?/m0/s1.
What are the key properties of 3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine?
3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine has a molecular weight of 991.10 g/mol, XLogP of 6.83, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-N-[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]butane-1,2-diamine is sourced from PubChem (CID 126565346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).