(3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol

C26H27N7O — CID 167562070

IUPAC(3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(CN5CC[C@H](O)C5)cc4)n3)n2)n1
InChIInChI=1S/C26H27N7O/c1-18-3-2-4-22(29-18)26-28-13-10-24(32-26)30-23-9-12-27-25(31-23)15-19-5-7-20(8-6-19)16-33-14-11-21(34)17-33/h2-10,12-13,21,34H,11,14-17H2,1H3,(H,27,28,30,31,32)/t21-/m0/s1
InChIKeyDUFCRAOQPXDDQP-NRFANRHFSA-N
MW453.55 g/mol
LogP3.54
Rot. Bonds7

About (3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol

(3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol (PubChem CID 167562070) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is (3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol
PubChem CID167562070
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name(3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(CN5CC[C@H](O)C5)cc4)n3)n2)n1
InChIInChI=1S/C26H27N7O/c1-18-3-2-4-22(29-18)26-28-13-10-24(32-26)30-23-9-12-27-25(31-23)15-19-5-7-20(8-6-19)16-33-14-11-21(34)17-33/h2-10,12-13,21,34H,11,14-17H2,1H3,(H,27,28,30,31,32)/t21-/m0/s1
InChIKeyDUFCRAOQPXDDQP-NRFANRHFSA-N
XLogP3.54
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

Fadraciclib
CID 24983461
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
CID 10224714
trans-4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol
CID 73425588
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
2,4-Disubstituted Pyrimidine 4e
CID 5329434
2,4-Disubstituted Pyrimidine 4f
CID 5329435
(2R,3S)-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol
CID 9842276
(3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol
CID 12111409
(3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol
CID 12111411
(2R)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)phenyl]amino}-9H-purin-2-yl]amino}butan-1-ol
CID 25053130
(2S)-2-[[9-propan-2-yl-6-[[4-(2-pyridinyl)phenyl]methylamino]-2-purinyl]amino]-1-butanol
CID 25211051
VPS34 inhibitor 1
CID 67983918

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol (CID 167562070) is (3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol is Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(CN5CC[C@H](O)C5)cc4)n3)n2)n1.
What is the InChIKey of (3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is DUFCRAOQPXDDQP-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N7O/c1-18-3-2-4-22(29-18)26-28-13-10-24(32-26)30-23-9-12-27-25(31-23)15-19-5-7-20(8-6-19)16-33-14-11-21(34)17-33/h2-10,12-13,21,34H,11,14-17H2,1H3,(H,27,28,30,31,32)/t21-/m0/s1.
What are the key properties of (3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol?
(3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 453.55 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 167562070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).