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

C49H43N11S2 — CID 59376806

IUPACN-[2-(4-aminophenyl)sulfanyl-5-[6-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine
SMILESCC(C)c1ccc2c(Nc3cc(-c4ccc(-c5ccc(Sc6ccc(N)cc6)c(Nc6ncnc7nc(C(C)C)ccc67)c5)nc4)ccc3Sc3ccc(N)cc3)ncnc2n1
InChIInChI=1S/C49H43N11S2/c1-28(2)39-19-16-37-46(57-39)53-26-55-48(37)59-42-23-30(6-21-44(42)61-35-12-8-33(50)9-13-35)32-5-18-41(52-25-32)31-7-22-45(62-36-14-10-34(51)11-15-36)43(24-31)60-49-38-17-20-40(29(3)4)58-47(38)54-27-56-49/h5-29H,50-51H2,1-4H3,(H,53,55,57,59)(H,54,56,58,60)
InChIKeyOENIINYIQKRGAJ-UHFFFAOYSA-N
MW850.09 g/mol
LogP12.29
Rot. Bonds12

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

N-[2-(4-aminophenyl)sulfanyl-5-[6-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 59376806) has the molecular formula C49H43N11S2 and a molecular weight of 850.09 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)sulfanyl-5-[6-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)sulfanyl-5-[6-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine
PubChem CID59376806
Molecular FormulaC49H43N11S2
Molecular Weight850.09 g/mol
Exact Mass849.31
IUPAC NameN-[2-(4-aminophenyl)sulfanyl-5-[6-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine
SMILESCC(C)c1ccc2c(Nc3cc(-c4ccc(-c5ccc(Sc6ccc(N)cc6)c(Nc6ncnc7nc(C(C)C)ccc67)c5)nc4)ccc3Sc3ccc(N)cc3)ncnc2n1
InChIInChI=1S/C49H43N11S2/c1-28(2)39-19-16-37-46(57-39)53-26-55-48(37)59-42-23-30(6-21-44(42)61-35-12-8-33(50)9-13-35)32-5-18-41(52-25-32)31-7-22-45(62-36-14-10-34(51)11-15-36)43(24-31)60-49-38-17-20-40(29(3)4)58-47(38)54-27-56-49/h5-29H,50-51H2,1-4H3,(H,53,55,57,59)(H,54,56,58,60)
InChIKeyOENIINYIQKRGAJ-UHFFFAOYSA-N
XLogP12.29
TPSA166.33 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.09
LogP ≤ 512.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-(4-aminophenyl)sulfanyl-5-[6-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]phenyl]-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-[2-(4-aminophenyl)sulfanyl-5-[6-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(4-aminophenyl)sulfanyl-5-[6-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine (CID 59376806) is N-[2-(4-aminophenyl)sulfanyl-5-[6-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(4-aminophenyl)sulfanyl-5-[6-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(4-aminophenyl)sulfanyl-5-[6-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine is CC(C)c1ccc2c(Nc3cc(-c4ccc(-c5ccc(Sc6ccc(N)cc6)c(Nc6ncnc7nc(C(C)C)ccc67)c5)nc4)ccc3Sc3ccc(N)cc3)ncnc2n1.
What is the InChIKey of N-[2-(4-aminophenyl)sulfanyl-5-[6-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is OENIINYIQKRGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N11S2/c1-28(2)39-19-16-37-46(57-39)53-26-55-48(37)59-42-23-30(6-21-44(42)61-35-12-8-33(50)9-13-35)32-5-18-41(52-25-32)31-7-22-45(62-36-14-10-34(51)11-15-36)43(24-31)60-49-38-17-20-40(29(3)4)58-47(38)54-27-56-49/h5-29H,50-51H2,1-4H3,(H,53,55,57,59)(H,54,56,58,60).
What are the key properties of N-[2-(4-aminophenyl)sulfanyl-5-[6-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
N-[2-(4-aminophenyl)sulfanyl-5-[6-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 850.09 g/mol, XLogP of 12.29, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)sulfanyl-5-[6-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridinyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59376806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).