N-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine

C52H48N10S2 — CID 90310506

IUPACN-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(Sc2ccc(-c3ccc(-c4ccc(Sc5ccc(N(C)C)cc5)c(Nc5ncnc6nc(C(C)C)ccc56)c4)nc3)cc2Nc2ncnc3nc(C(C)C)ccc23)cc1
InChIInChI=1S/C52H48N10S2/c1-31(2)42-22-19-40-49(58-42)54-29-56-51(40)60-45-26-34(11-24-47(45)63-38-15-8-33(5)9-16-38)36-10-21-44(53-28-36)35-12-25-48(64-39-17-13-37(14-18-39)62(6)7)46(27-35)61-52-41-20-23-43(32(3)4)59-50(41)55-30-57-52/h8-32H,1-7H3,(H,54,56,58,60)(H,55,57,59,61)
InChIKeyCBLCZIRRHVHZLV-UHFFFAOYSA-N
MW877.16 g/mol
LogP13.50
Rot. Bonds13

About N-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine

N-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 90310506) has the molecular formula C52H48N10S2 and a molecular weight of 877.16 g/mol. Its IUPAC name is N-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine
PubChem CID90310506
Molecular FormulaC52H48N10S2
Molecular Weight877.16 g/mol
Exact Mass876.35
IUPAC NameN-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(Sc2ccc(-c3ccc(-c4ccc(Sc5ccc(N(C)C)cc5)c(Nc5ncnc6nc(C(C)C)ccc56)c4)nc3)cc2Nc2ncnc3nc(C(C)C)ccc23)cc1
InChIInChI=1S/C52H48N10S2/c1-31(2)42-22-19-40-49(58-42)54-29-56-51(40)60-45-26-34(11-24-47(45)63-38-15-8-33(5)9-16-38)36-10-21-44(53-28-36)35-12-25-48(64-39-17-13-37(14-18-39)62(6)7)46(27-35)61-52-41-20-23-43(32(3)4)59-50(41)55-30-57-52/h8-32H,1-7H3,(H,54,56,58,60)(H,55,57,59,61)
InChIKeyCBLCZIRRHVHZLV-UHFFFAOYSA-N
XLogP13.50
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.16
LogP ≤ 513.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)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-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine (CID 90310506) is N-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine is Cc1ccc(Sc2ccc(-c3ccc(-c4ccc(Sc5ccc(N(C)C)cc5)c(Nc5ncnc6nc(C(C)C)ccc56)c4)nc3)cc2Nc2ncnc3nc(C(C)C)ccc23)cc1.
What is the InChIKey of N-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is CBLCZIRRHVHZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N10S2/c1-31(2)42-22-19-40-49(58-42)54-29-56-51(40)60-45-26-34(11-24-47(45)63-38-15-8-33(5)9-16-38)36-10-21-44(53-28-36)35-12-25-48(64-39-17-13-37(14-18-39)62(6)7)46(27-35)61-52-41-20-23-43(32(3)4)59-50(41)55-30-57-52/h8-32H,1-7H3,(H,54,56,58,60)(H,55,57,59,61).
What are the key properties of N-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
N-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 877.16 g/mol, XLogP of 13.50, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]-2-(4-methylphenyl)sulfanylphenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 90310506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).