[2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone

C19H18Cl2N4O2 — CID 172635906

IUPAC[2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESO=C(c1cnc(N[C@H]2Cc3cc(Cl)cc(Cl)c3C2)nc1)N1CCC12COC2
InChIInChI=1S/C19H18Cl2N4O2/c20-13-3-11-4-14(6-15(11)16(21)5-13)24-18-22-7-12(8-23-18)17(26)25-2-1-19(25)9-27-10-19/h3,5,7-8,14H,1-2,4,6,9-10H2,(H,22,23,24)/t14-/m0/s1
InChIKeyMROQDOXKUSMSRW-AWEZNQCLSA-N
MW405.29 g/mol
LogP2.98
Rot. Bonds3

About [2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone

[2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone (PubChem CID 172635906) has the molecular formula C19H18Cl2N4O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is [2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone.

Molecular Properties

Compound Name[2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
PubChem CID172635906
Molecular FormulaC19H18Cl2N4O2
Molecular Weight405.29 g/mol
Exact Mass404.08
IUPAC Name[2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESO=C(c1cnc(N[C@H]2Cc3cc(Cl)cc(Cl)c3C2)nc1)N1CCC12COC2
InChIInChI=1S/C19H18Cl2N4O2/c20-13-3-11-4-14(6-15(11)16(21)5-13)24-18-22-7-12(8-23-18)17(26)25-2-1-19(25)9-27-10-19/h3,5,7-8,14H,1-2,4,6,9-10H2,(H,22,23,24)/t14-/m0/s1
InChIKeyMROQDOXKUSMSRW-AWEZNQCLSA-N
XLogP2.98
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The IUPAC name of [2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone (CID 172635906) is [2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone.
What is the SMILES notation for [2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The canonical SMILES for [2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone is O=C(c1cnc(N[C@H]2Cc3cc(Cl)cc(Cl)c3C2)nc1)N1CCC12COC2.
What is the InChIKey of [2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The InChIKey is MROQDOXKUSMSRW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2/c20-13-3-11-4-14(6-15(11)16(21)5-13)24-18-22-7-12(8-23-18)17(26)25-2-1-19(25)9-27-10-19/h3,5,7-8,14H,1-2,4,6,9-10H2,(H,22,23,24)/t14-/m0/s1.
What are the key properties of [2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
[2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone has a molecular weight of 405.29 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone is sourced from PubChem (CID 172635906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).