N-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine

C51H54N10S2 — CID 91448274

IUPACN-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine
SMILESCCc1ccc(Sc2ccc(CN(Cc3ccc(Sc4ccc(N)cc4)c(Nc4ncnc5nc(C(C)C)ccc45)c3)C(C)C)cc2Nc2ncnc3nc(C(C)C)ccc23)cc1
InChIInChI=1S/C51H54N10S2/c1-8-34-9-15-38(16-10-34)62-46-23-11-35(25-44(46)59-50-40-19-21-42(31(2)3)57-48(40)53-29-55-50)27-61(33(6)7)28-36-12-24-47(63-39-17-13-37(52)14-18-39)45(26-36)60-51-41-20-22-43(32(4)5)58-49(41)54-30-56-51/h9-26,29-33H,8,27-28,52H2,1-7H3,(H,53,55,57,59)(H,54,56,58,60)
InChIKeyOZVBSUJMQDFIKD-UHFFFAOYSA-N
MW871.20 g/mol
LogP12.95
Rot. Bonds16

About N-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine

N-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 91448274) has the molecular formula C51H54N10S2 and a molecular weight of 871.20 g/mol. Its IUPAC name is N-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine
PubChem CID91448274
Molecular FormulaC51H54N10S2
Molecular Weight871.20 g/mol
Exact Mass870.40
IUPAC NameN-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine
SMILESCCc1ccc(Sc2ccc(CN(Cc3ccc(Sc4ccc(N)cc4)c(Nc4ncnc5nc(C(C)C)ccc45)c3)C(C)C)cc2Nc2ncnc3nc(C(C)C)ccc23)cc1
InChIInChI=1S/C51H54N10S2/c1-8-34-9-15-38(16-10-34)62-46-23-11-35(25-44(46)59-50-40-19-21-42(31(2)3)57-48(40)53-29-55-50)27-61(33(6)7)28-36-12-24-47(63-39-17-13-37(52)14-18-39)45(26-36)60-51-41-20-22-43(32(4)5)58-49(41)54-30-56-51/h9-26,29-33H,8,27-28,52H2,1-7H3,(H,53,55,57,59)(H,54,56,58,60)
InChIKeyOZVBSUJMQDFIKD-UHFFFAOYSA-N
XLogP12.95
TPSA130.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.20
LogP ≤ 512.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine (CID 91448274) is N-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine is CCc1ccc(Sc2ccc(CN(Cc3ccc(Sc4ccc(N)cc4)c(Nc4ncnc5nc(C(C)C)ccc45)c3)C(C)C)cc2Nc2ncnc3nc(C(C)C)ccc23)cc1.
What is the InChIKey of N-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is OZVBSUJMQDFIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N10S2/c1-8-34-9-15-38(16-10-34)62-46-23-11-35(25-44(46)59-50-40-19-21-42(31(2)3)57-48(40)53-29-55-50)27-61(33(6)7)28-36-12-24-47(63-39-17-13-37(52)14-18-39)45(26-36)60-51-41-20-22-43(32(4)5)58-49(41)54-30-56-51/h9-26,29-33H,8,27-28,52H2,1-7H3,(H,53,55,57,59)(H,54,56,58,60).
What are the key properties of N-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
N-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 871.20 g/mol, XLogP of 12.95, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl-propan-2-ylamino]methyl]-2-(4-ethylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 91448274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).