N-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine

C27H33N7O — CID 156518507

IUPACN-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine
SMILESC=NC[C@@]1(c2ccc3cnn(-c4cc(N5C[C@@H](C)N(C6COC6)[C@@H](C)C5)ncn4)c3c2)CC12CC2
InChIInChI=1S/C27H33N7O/c1-18-11-32(12-19(2)33(18)22-13-35-14-22)24-9-25(30-17-29-24)34-23-8-21(5-4-20(23)10-31-34)27(16-28-3)15-26(27)6-7-26/h4-5,8-10,17-19,22H,3,6-7,11-16H2,1-2H3/t18-,19+,27-/m1/s1
InChIKeySVRCIDIVGAHXIP-VXLXPWSCSA-N
MW471.61 g/mol
LogP3.24
Rot. Bonds6

About N-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine

N-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine (PubChem CID 156518507) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine.

Molecular Properties

Compound NameN-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine
PubChem CID156518507
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC NameN-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine
SMILESC=NC[C@@]1(c2ccc3cnn(-c4cc(N5C[C@@H](C)N(C6COC6)[C@@H](C)C5)ncn4)c3c2)CC12CC2
InChIInChI=1S/C27H33N7O/c1-18-11-32(12-19(2)33(18)22-13-35-14-22)24-9-25(30-17-29-24)34-23-8-21(5-4-20(23)10-31-34)27(16-28-3)15-26(27)6-7-26/h4-5,8-10,17-19,22H,3,6-7,11-16H2,1-2H3/t18-,19+,27-/m1/s1
InChIKeySVRCIDIVGAHXIP-VXLXPWSCSA-N
XLogP3.24
TPSA71.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine?
The IUPAC name of N-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine (CID 156518507) is N-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine.
What is the SMILES notation for N-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine?
The canonical SMILES for N-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine is C=NC[C@@]1(c2ccc3cnn(-c4cc(N5C[C@@H](C)N(C6COC6)[C@@H](C)C5)ncn4)c3c2)CC12CC2.
What is the InChIKey of N-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine?
The InChIKey is SVRCIDIVGAHXIP-VXLXPWSCSA-N. The full InChI is InChI=1S/C27H33N7O/c1-18-11-32(12-19(2)33(18)22-13-35-14-22)24-9-25(30-17-29-24)34-23-8-21(5-4-20(23)10-31-34)27(16-28-3)15-26(27)6-7-26/h4-5,8-10,17-19,22H,3,6-7,11-16H2,1-2H3/t18-,19+,27-/m1/s1.
What are the key properties of N-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine?
N-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine has a molecular weight of 471.61 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-2-[1-[6-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentan-2-yl]methyl]methanimine is sourced from PubChem (CID 156518507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).