1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one

C21H21N7O — CID 70082491

IUPAC1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one
SMILESNc1nccc2[nH]c(C(Cc3ccc4cncnc4c3)N3CCNCC3=O)cc12
InChIInChI=1S/C21H21N7O/c22-21-15-9-18(27-16(15)3-4-25-21)19(28-6-5-23-11-20(28)29)8-13-1-2-14-10-24-12-26-17(14)7-13/h1-4,7,9-10,12,19,23,27H,5-6,8,11H2,(H2,22,25)
InChIKeyNBCAWOUWXXXBDD-UHFFFAOYSA-N
MW387.45 g/mol
LogP1.80
Rot. Bonds4

About 1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one

1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one (PubChem CID 70082491) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one.

Molecular Properties

Compound Name1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one
PubChem CID70082491
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one
SMILESNc1nccc2[nH]c(C(Cc3ccc4cncnc4c3)N3CCNCC3=O)cc12
InChIInChI=1S/C21H21N7O/c22-21-15-9-18(27-16(15)3-4-25-21)19(28-6-5-23-11-20(28)29)8-13-1-2-14-10-24-12-26-17(14)7-13/h1-4,7,9-10,12,19,23,27H,5-6,8,11H2,(H2,22,25)
InChIKeyNBCAWOUWXXXBDD-UHFFFAOYSA-N
XLogP1.80
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one?
The IUPAC name of 1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one (CID 70082491) is 1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one.
What is the SMILES notation for 1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one?
The canonical SMILES for 1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one is Nc1nccc2[nH]c(C(Cc3ccc4cncnc4c3)N3CCNCC3=O)cc12.
What is the InChIKey of 1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one?
The InChIKey is NBCAWOUWXXXBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c22-21-15-9-18(27-16(15)3-4-25-21)19(28-6-5-23-11-20(28)29)8-13-1-2-14-10-24-12-26-17(14)7-13/h1-4,7,9-10,12,19,23,27H,5-6,8,11H2,(H2,22,25).
What are the key properties of 1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one?
1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one has a molecular weight of 387.45 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-quinazolin-7-ylethyl]piperazin-2-one is sourced from PubChem (CID 70082491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).