N-hydroxy-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide

C26H27N9O3S — CID 89029506

IUPACN-hydroxy-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCCC2C2Cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3S2)nc1
InChIInChI=1S/C26H27N9O3S/c36-25(33-37)15-12-27-26(28-13-15)35-6-2-5-20(35)21-11-19-22(39-21)24(34-7-9-38-10-8-34)31-23(30-19)16-3-1-4-18-17(16)14-29-32-18/h1,3-4,12-14,20-21,37H,2,5-11H2,(H,29,32)(H,33,36)
InChIKeyPRWDSXOBKVLLFH-UHFFFAOYSA-N
MW545.63 g/mol
LogP2.45
Rot. Bonds5

About N-hydroxy-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 89029506) has the molecular formula C26H27N9O3S and a molecular weight of 545.63 g/mol. Its IUPAC name is N-hydroxy-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID89029506
Molecular FormulaC26H27N9O3S
Molecular Weight545.63 g/mol
Exact Mass545.20
IUPAC NameN-hydroxy-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCCC2C2Cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3S2)nc1
InChIInChI=1S/C26H27N9O3S/c36-25(33-37)15-12-27-26(28-13-15)35-6-2-5-20(35)21-11-19-22(39-21)24(34-7-9-38-10-8-34)31-23(30-19)16-3-1-4-18-17(16)14-29-32-18/h1,3-4,12-14,20-21,37H,2,5-11H2,(H,29,32)(H,33,36)
InChIKeyPRWDSXOBKVLLFH-UHFFFAOYSA-N
XLogP2.45
TPSA145.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 52.45
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-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 89029506) is N-hydroxy-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCCC2C2Cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3S2)nc1.
What is the InChIKey of N-hydroxy-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is PRWDSXOBKVLLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O3S/c36-25(33-37)15-12-27-26(28-13-15)35-6-2-5-20(35)21-11-19-22(39-21)24(34-7-9-38-10-8-34)31-23(30-19)16-3-1-4-18-17(16)14-29-32-18/h1,3-4,12-14,20-21,37H,2,5-11H2,(H,29,32)(H,33,36).
What are the key properties of N-hydroxy-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 545.63 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 89029506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).