[2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone

C21H23ClN4O2 — CID 150188403

IUPAC[2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESCC1(O)CC2(CCN2C(=O)c2cnc(N[C@@H]3Cc4ccc(Cl)cc4C3)nc2)C1
InChIInChI=1S/C21H23ClN4O2/c1-20(28)11-21(12-20)4-5-26(21)18(27)15-9-23-19(24-10-15)25-17-7-13-2-3-16(22)6-14(13)8-17/h2-3,6,9-10,17,28H,4-5,7-8,11-12H2,1H3,(H,23,24,25)/t17-,20?,21?/m1/s1
InChIKeyFMXQAKFCTVPOGB-MDMXATFFSA-N
MW398.89 g/mol
LogP2.84
Rot. Bonds3

About [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone

[2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone (PubChem CID 150188403) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone.

Molecular Properties

Compound Name[2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone
PubChem CID150188403
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name[2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESCC1(O)CC2(CCN2C(=O)c2cnc(N[C@@H]3Cc4ccc(Cl)cc4C3)nc2)C1
InChIInChI=1S/C21H23ClN4O2/c1-20(28)11-21(12-20)4-5-26(21)18(27)15-9-23-19(24-10-15)25-17-7-13-2-3-16(22)6-14(13)8-17/h2-3,6,9-10,17,28H,4-5,7-8,11-12H2,1H3,(H,23,24,25)/t17-,20?,21?/m1/s1
InChIKeyFMXQAKFCTVPOGB-MDMXATFFSA-N
XLogP2.84
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone?
The IUPAC name of [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone (CID 150188403) is [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone.
What is the SMILES notation for [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone?
The canonical SMILES for [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone is CC1(O)CC2(CCN2C(=O)c2cnc(N[C@@H]3Cc4ccc(Cl)cc4C3)nc2)C1.
What is the InChIKey of [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone?
The InChIKey is FMXQAKFCTVPOGB-MDMXATFFSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-20(28)11-21(12-20)4-5-26(21)18(27)15-9-23-19(24-10-15)25-17-7-13-2-3-16(22)6-14(13)8-17/h2-3,6,9-10,17,28H,4-5,7-8,11-12H2,1H3,(H,23,24,25)/t17-,20?,21?/m1/s1.
What are the key properties of [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone?
[2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone has a molecular weight of 398.89 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone is sourced from PubChem (CID 150188403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).