N-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide

C26H35N9O4 — CID 136645380

IUPACN-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCC1CN(Cc2cnc(N3CCC(C(=O)NO)CC3)nc2)CC1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C26H35N9O4/c1-16-13-33(14-17-10-27-26(28-11-17)34-6-2-18(3-7-34)24(36)32-38)15-21(16)22-30-23-20(25(37)31-22)12-29-35(23)19-4-8-39-9-5-19/h10-12,16,18-19,21,38H,2-9,13-15H2,1H3,(H,32,36)(H,30,31,37)
InChIKeyRKRDYAORIJWGAQ-UHFFFAOYSA-N
MW537.63 g/mol
LogP1.22
Rot. Bonds6

About N-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide

N-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 136645380) has the molecular formula C26H35N9O4 and a molecular weight of 537.63 g/mol. Its IUPAC name is N-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID136645380
Molecular FormulaC26H35N9O4
Molecular Weight537.63 g/mol
Exact Mass537.28
IUPAC NameN-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCC1CN(Cc2cnc(N3CCC(C(=O)NO)CC3)nc2)CC1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C26H35N9O4/c1-16-13-33(14-17-10-27-26(28-11-17)34-6-2-18(3-7-34)24(36)32-38)15-21(16)22-30-23-20(25(37)31-22)12-29-35(23)19-4-8-39-9-5-19/h10-12,16,18-19,21,38H,2-9,13-15H2,1H3,(H,32,36)(H,30,31,37)
InChIKeyRKRDYAORIJWGAQ-UHFFFAOYSA-N
XLogP1.22
TPSA154.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide (CID 136645380) is N-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide is CC1CN(Cc2cnc(N3CCC(C(=O)NO)CC3)nc2)CC1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.
What is the InChIKey of N-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is RKRDYAORIJWGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O4/c1-16-13-33(14-17-10-27-26(28-11-17)34-6-2-18(3-7-34)24(36)32-38)15-21(16)22-30-23-20(25(37)31-22)12-29-35(23)19-4-8-39-9-5-19/h10-12,16,18-19,21,38H,2-9,13-15H2,1H3,(H,32,36)(H,30,31,37).
What are the key properties of N-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide?
N-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 537.63 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 136645380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).