4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C21H21ClN8O — CID 77172580

IUPAC4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(N)n1)c1cc2cccc(Cl)c2nc1NCC1CCC(=O)N1
InChIInChI=1S/C21H21ClN8O/c1-11(27-21-26-9-13(8-23)19(24)30-21)15-7-12-3-2-4-16(22)18(12)29-20(15)25-10-14-5-6-17(31)28-14/h2-4,7,9,11,14H,5-6,10H2,1H3,(H,25,29)(H,28,31)(H3,24,26,27,30)
InChIKeyDKELPYCQCKONOA-UHFFFAOYSA-N
MW436.91 g/mol
LogP3.00
Rot. Bonds6

About 4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 77172580) has the molecular formula C21H21ClN8O and a molecular weight of 436.91 g/mol. Its IUPAC name is 4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID77172580
Molecular FormulaC21H21ClN8O
Molecular Weight436.91 g/mol
Exact Mass436.15
IUPAC Name4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(N)n1)c1cc2cccc(Cl)c2nc1NCC1CCC(=O)N1
InChIInChI=1S/C21H21ClN8O/c1-11(27-21-26-9-13(8-23)19(24)30-21)15-7-12-3-2-4-16(22)18(12)29-20(15)25-10-14-5-6-17(31)28-14/h2-4,7,9,11,14H,5-6,10H2,1H3,(H,25,29)(H,28,31)(H3,24,26,27,30)
InChIKeyDKELPYCQCKONOA-UHFFFAOYSA-N
XLogP3.00
TPSA141.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 77172580) is 4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1ncc(C#N)c(N)n1)c1cc2cccc(Cl)c2nc1NCC1CCC(=O)N1.
What is the InChIKey of 4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is DKELPYCQCKONOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O/c1-11(27-21-26-9-13(8-23)19(24)30-21)15-7-12-3-2-4-16(22)18(12)29-20(15)25-10-14-5-6-17(31)28-14/h2-4,7,9,11,14H,5-6,10H2,1H3,(H,25,29)(H,28,31)(H3,24,26,27,30).
What are the key properties of 4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 436.91 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 77172580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).