N-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine

C23H18ClN5 — CID 175604598

IUPACN-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine
SMILESC[C@@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1cccc(Cl)c1
InChIInChI=1S/C23H18ClN5/c1-14(15-4-2-5-17(24)10-15)29-23-19-11-16(7-8-21(19)27-13-28-23)20-12-26-22-18(20)6-3-9-25-22/h2-14H,1H3,(H,25,26)(H,27,28,29)/t14-/m1/s1
InChIKeyYSSDIMWSDMYHCK-CQSZACIVSA-N
MW399.89 g/mol
LogP6.00
Rot. Bonds4

About N-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine

N-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine (PubChem CID 175604598) has the molecular formula C23H18ClN5 and a molecular weight of 399.89 g/mol. Its IUPAC name is N-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine
PubChem CID175604598
Molecular FormulaC23H18ClN5
Molecular Weight399.89 g/mol
Exact Mass399.13
IUPAC NameN-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine
SMILESC[C@@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1cccc(Cl)c1
InChIInChI=1S/C23H18ClN5/c1-14(15-4-2-5-17(24)10-15)29-23-19-11-16(7-8-21(19)27-13-28-23)20-12-26-22-18(20)6-3-9-25-22/h2-14H,1H3,(H,25,26)(H,27,28,29)/t14-/m1/s1
InChIKeyYSSDIMWSDMYHCK-CQSZACIVSA-N
XLogP6.00
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.89
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine?
The IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine (CID 175604598) is N-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine is C[C@@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1cccc(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine?
The InChIKey is YSSDIMWSDMYHCK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H18ClN5/c1-14(15-4-2-5-17(24)10-15)29-23-19-11-16(7-8-21(19)27-13-28-23)20-12-26-22-18(20)6-3-9-25-22/h2-14H,1H3,(H,25,26)(H,27,28,29)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine?
N-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine has a molecular weight of 399.89 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine is sourced from PubChem (CID 175604598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).