3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione

C23H22ClN9O2 — CID 171473476

IUPAC3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione
SMILESNc1nccc(-n2c(=O)[nH]c3nc(N4CCC5(CC4)Cc4cccnc4[C@H]5N)cnc3c2=O)c1Cl
InChIInChI=1S/C23H22ClN9O2/c24-15-13(3-7-28-19(15)26)33-21(34)17-20(31-22(33)35)30-14(11-29-17)32-8-4-23(5-9-32)10-12-2-1-6-27-16(12)18(23)25/h1-3,6-7,11,18H,4-5,8-10,25H2,(H2,26,28)(H,30,31,35)/t18-/m1/s1
InChIKeyISLVDUOWRRSFPV-GOSISDBHSA-N
MW491.94 g/mol
LogP1.34
Rot. Bonds2

About 3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione

3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione (PubChem CID 171473476) has the molecular formula C23H22ClN9O2 and a molecular weight of 491.94 g/mol. Its IUPAC name is 3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione.

Molecular Properties

Compound Name3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione
PubChem CID171473476
Molecular FormulaC23H22ClN9O2
Molecular Weight491.94 g/mol
Exact Mass491.16
IUPAC Name3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione
SMILESNc1nccc(-n2c(=O)[nH]c3nc(N4CCC5(CC4)Cc4cccnc4[C@H]5N)cnc3c2=O)c1Cl
InChIInChI=1S/C23H22ClN9O2/c24-15-13(3-7-28-19(15)26)33-21(34)17-20(31-22(33)35)30-14(11-29-17)32-8-4-23(5-9-32)10-12-2-1-6-27-16(12)18(23)25/h1-3,6-7,11,18H,4-5,8-10,25H2,(H2,26,28)(H,30,31,35)/t18-/m1/s1
InChIKeyISLVDUOWRRSFPV-GOSISDBHSA-N
XLogP1.34
TPSA161.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione?
The IUPAC name of 3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione (CID 171473476) is 3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione.
What is the SMILES notation for 3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione?
The canonical SMILES for 3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione is Nc1nccc(-n2c(=O)[nH]c3nc(N4CCC5(CC4)Cc4cccnc4[C@H]5N)cnc3c2=O)c1Cl.
What is the InChIKey of 3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione?
The InChIKey is ISLVDUOWRRSFPV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22ClN9O2/c24-15-13(3-7-28-19(15)26)33-21(34)17-20(31-22(33)35)30-14(11-29-17)32-8-4-23(5-9-32)10-12-2-1-6-27-16(12)18(23)25/h1-3,6-7,11,18H,4-5,8-10,25H2,(H2,26,28)(H,30,31,35)/t18-/m1/s1.
What are the key properties of 3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione?
3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione has a molecular weight of 491.94 g/mol, XLogP of 1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-chloro-4-pyridinyl)-7-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pteridine-2,4-dione is sourced from PubChem (CID 171473476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).