N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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

C53H51N11S2 — CID 59376862

IUPACN-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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(C)C)cc6)c(Nc6ncnc7nc(C(C)C)ccc67)c5)nc4)ccc3Sc3ccc(N(C)C)cc3)ncnc2n1
InChIInChI=1S/C53H51N11S2/c1-32(2)43-23-20-41-50(59-43)55-30-57-52(41)61-46-27-34(10-25-48(46)65-39-16-12-37(13-17-39)63(5)6)36-9-22-45(54-29-36)35-11-26-49(66-40-18-14-38(15-19-40)64(7)8)47(28-35)62-53-42-21-24-44(33(3)4)60-51(42)56-31-58-53/h9-33H,1-8H3,(H,55,57,59,61)(H,56,58,60,62)
InChIKeyVNNKNQURGLJUMU-UHFFFAOYSA-N
MW906.20 g/mol
LogP13.26
Rot. Bonds14

About N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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 59376862) has the molecular formula C53H51N11S2 and a molecular weight of 906.20 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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 CID59376862
Molecular FormulaC53H51N11S2
Molecular Weight906.20 g/mol
Exact Mass905.38
IUPAC NameN-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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(C)C)cc6)c(Nc6ncnc7nc(C(C)C)ccc67)c5)nc4)ccc3Sc3ccc(N(C)C)cc3)ncnc2n1
InChIInChI=1S/C53H51N11S2/c1-32(2)43-23-20-41-50(59-43)55-30-57-52(41)61-46-27-34(10-25-48(46)65-39-16-12-37(13-17-39)63(5)6)36-9-22-45(54-29-36)35-11-26-49(66-40-18-14-38(15-19-40)64(7)8)47(28-35)62-53-42-21-24-44(33(3)4)60-51(42)56-31-58-53/h9-33H,1-8H3,(H,55,57,59,61)(H,56,58,60,62)
InChIKeyVNNKNQURGLJUMU-UHFFFAOYSA-N
XLogP13.26
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.20
LogP ≤ 513.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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 59376862) is N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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(C)C)cc6)c(Nc6ncnc7nc(C(C)C)ccc67)c5)nc4)ccc3Sc3ccc(N(C)C)cc3)ncnc2n1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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 VNNKNQURGLJUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51N11S2/c1-32(2)43-23-20-41-50(59-43)55-30-57-52(41)61-46-27-34(10-25-48(46)65-39-16-12-37(13-17-39)63(5)6)36-9-22-45(54-29-36)35-11-26-49(66-40-18-14-38(15-19-40)64(7)8)47(28-35)62-53-42-21-24-44(33(3)4)60-51(42)56-31-58-53/h9-33H,1-8H3,(H,55,57,59,61)(H,56,58,60,62).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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 906.20 g/mol, XLogP of 13.26, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[6-[4-[4-(dimethylamino)phenyl]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 59376862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).