N-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide

C25H24N8O2 — CID 172855209

IUPACN-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCCn1ncc2cnc(C(=O)NC3(c4ccc(-c5cncn(C(C)C#N)c5=O)cc4)CC3)nc21
InChIInChI=1S/C25H24N8O2/c1-3-10-33-22-18(13-29-33)12-28-21(30-22)23(34)31-25(8-9-25)19-6-4-17(5-7-19)20-14-27-15-32(24(20)35)16(2)11-26/h4-7,12-16H,3,8-10H2,1-2H3,(H,31,34)
InChIKeyYPJYNRDUVRTGBU-UHFFFAOYSA-N
MW468.52 g/mol
LogP2.96
Rot. Bonds7

About N-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide

N-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 172855209) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID172855209
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC NameN-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCCn1ncc2cnc(C(=O)NC3(c4ccc(-c5cncn(C(C)C#N)c5=O)cc4)CC3)nc21
InChIInChI=1S/C25H24N8O2/c1-3-10-33-22-18(13-29-33)12-28-21(30-22)23(34)31-25(8-9-25)19-6-4-17(5-7-19)20-14-27-15-32(24(20)35)16(2)11-26/h4-7,12-16H,3,8-10H2,1-2H3,(H,31,34)
InChIKeyYPJYNRDUVRTGBU-UHFFFAOYSA-N
XLogP2.96
TPSA131.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide (CID 172855209) is N-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide is CCCn1ncc2cnc(C(=O)NC3(c4ccc(-c5cncn(C(C)C#N)c5=O)cc4)CC3)nc21.
What is the InChIKey of N-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is YPJYNRDUVRTGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2/c1-3-10-33-22-18(13-29-33)12-28-21(30-22)23(34)31-25(8-9-25)19-6-4-17(5-7-19)20-14-27-15-32(24(20)35)16(2)11-26/h4-7,12-16H,3,8-10H2,1-2H3,(H,31,34).
What are the key properties of N-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
N-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 172855209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).