[5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol

C21H29ClN6O2 — CID 162732612

IUPAC[5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2CO)CC1
InChIInChI=1S/C21H29ClN6O2/c1-27-6-8-28(9-7-27)19-5-4-16(11-15(19)14-29)25-21-24-13-18(22)20(26-21)23-12-17-3-2-10-30-17/h4-5,11,13,17,29H,2-3,6-10,12,14H2,1H3,(H2,23,24,25,26)/t17-/m1/s1
InChIKeyAOZFUJLMNJSVFK-QGZVFWFLSA-N
MW432.96 g/mol
LogP2.71
Rot. Bonds7

About [5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol

[5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol (PubChem CID 162732612) has the molecular formula C21H29ClN6O2 and a molecular weight of 432.96 g/mol. Its IUPAC name is [5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol.

Molecular Properties

Compound Name[5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol
PubChem CID162732612
Molecular FormulaC21H29ClN6O2
Molecular Weight432.96 g/mol
Exact Mass432.20
IUPAC Name[5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2CO)CC1
InChIInChI=1S/C21H29ClN6O2/c1-27-6-8-28(9-7-27)19-5-4-16(11-15(19)14-29)25-21-24-13-18(22)20(26-21)23-12-17-3-2-10-30-17/h4-5,11,13,17,29H,2-3,6-10,12,14H2,1H3,(H2,23,24,25,26)/t17-/m1/s1
InChIKeyAOZFUJLMNJSVFK-QGZVFWFLSA-N
XLogP2.71
TPSA85.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 135260517
5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 162732569
5-[[2-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659528
5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 162732560
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 59354508
2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol
CID 166090791
2-N-(3-chloro-4-methylphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 56729090
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944669
2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 59555967
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(oxolan-2-ylmethylamino)pyridine-3-carboxamide
CID 109229049
5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 166090825
5-chloro-2-hydrazinyl-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine
CID 80903527

Frequently Asked Questions

What is the IUPAC name of [5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol?
The IUPAC name of [5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol (CID 162732612) is [5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol.
What is the SMILES notation for [5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol?
The canonical SMILES for [5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol is CN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2CO)CC1.
What is the InChIKey of [5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol?
The InChIKey is AOZFUJLMNJSVFK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29ClN6O2/c1-27-6-8-28(9-7-27)19-5-4-16(11-15(19)14-29)25-21-24-13-18(22)20(26-21)23-12-17-3-2-10-30-17/h4-5,11,13,17,29H,2-3,6-10,12,14H2,1H3,(H2,23,24,25,26)/t17-/m1/s1.
What are the key properties of [5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol?
[5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol has a molecular weight of 432.96 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol is sourced from PubChem (CID 162732612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).