6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one

C23H23N7O3 — CID 24750564

IUPAC6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESCOCCCN(c1ccnc(Nc2ccc3c(c2)COC(=O)N3)n1)c1cccc2[nH]ncc12
InChIInChI=1S/C23H23N7O3/c1-32-11-3-10-30(20-5-2-4-19-17(20)13-25-29-19)21-8-9-24-22(28-21)26-16-6-7-18-15(12-16)14-33-23(31)27-18/h2,4-9,12-13H,3,10-11,14H2,1H3,(H,25,29)(H,27,31)(H,24,26,28)
InChIKeyKPIWXKNCIYLCLL-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.33
Rot. Bonds8

About 6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one

6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one (PubChem CID 24750564) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one
PubChem CID24750564
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESCOCCCN(c1ccnc(Nc2ccc3c(c2)COC(=O)N3)n1)c1cccc2[nH]ncc12
InChIInChI=1S/C23H23N7O3/c1-32-11-3-10-30(20-5-2-4-19-17(20)13-25-29-19)21-8-9-24-22(28-21)26-16-6-7-18-15(12-16)14-33-23(31)27-18/h2,4-9,12-13H,3,10-11,14H2,1H3,(H,25,29)(H,27,31)(H,24,26,28)
InChIKeyKPIWXKNCIYLCLL-UHFFFAOYSA-N
XLogP4.33
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one?
The IUPAC name of 6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one (CID 24750564) is 6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one?
The canonical SMILES for 6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one is COCCCN(c1ccnc(Nc2ccc3c(c2)COC(=O)N3)n1)c1cccc2[nH]ncc12.
What is the InChIKey of 6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one?
The InChIKey is KPIWXKNCIYLCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-32-11-3-10-30(20-5-2-4-19-17(20)13-25-29-19)21-8-9-24-22(28-21)26-16-6-7-18-15(12-16)14-33-23(31)27-18/h2,4-9,12-13H,3,10-11,14H2,1H3,(H,25,29)(H,27,31)(H,24,26,28).
What are the key properties of 6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one?
6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one has a molecular weight of 445.48 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one is sourced from PubChem (CID 24750564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).