(2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

C22H22N6O2 — CID 156518838

IUPAC(2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESN#C[C@@]1(c2ccc3cnn(-c4cc(N5CCOC(CO)C5)ncn4)c3c2)CC12CC2
InChIInChI=1S/C22H22N6O2/c23-13-22(12-21(22)3-4-21)16-2-1-15-9-26-28(18(15)7-16)20-8-19(24-14-25-20)27-5-6-30-17(10-27)11-29/h1-2,7-9,14,17,29H,3-6,10-12H2/t17?,22-/m1/s1
InChIKeyWXHQENLWWKVPPA-IVAFLUGOSA-N
MW402.46 g/mol
LogP1.96
Rot. Bonds4

About (2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

(2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (PubChem CID 156518838) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
PubChem CID156518838
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name(2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESN#C[C@@]1(c2ccc3cnn(-c4cc(N5CCOC(CO)C5)ncn4)c3c2)CC12CC2
InChIInChI=1S/C22H22N6O2/c23-13-22(12-21(22)3-4-21)16-2-1-15-9-26-28(18(15)7-16)20-8-19(24-14-25-20)27-5-6-30-17(10-27)11-29/h1-2,7-9,14,17,29H,3-6,10-12H2/t17?,22-/m1/s1
InChIKeyWXHQENLWWKVPPA-IVAFLUGOSA-N
XLogP1.96
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The IUPAC name of (2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (CID 156518838) is (2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.
What is the SMILES notation for (2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The canonical SMILES for (2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is N#C[C@@]1(c2ccc3cnn(-c4cc(N5CCOC(CO)C5)ncn4)c3c2)CC12CC2.
What is the InChIKey of (2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The InChIKey is WXHQENLWWKVPPA-IVAFLUGOSA-N. The full InChI is InChI=1S/C22H22N6O2/c23-13-22(12-21(22)3-4-21)16-2-1-15-9-26-28(18(15)7-16)20-8-19(24-14-25-20)27-5-6-30-17(10-27)11-29/h1-2,7-9,14,17,29H,3-6,10-12H2/t17?,22-/m1/s1.
What are the key properties of (2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
(2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[6-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is sourced from PubChem (CID 156518838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).