(2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol

C22H39N5O2 — CID 142906400

IUPAC(2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol
SMILESC[C@H]([C@H](C)CO)[C@@H](O)CN1CCCC(Nc2nccc(N3CCCCCC3)n2)C1
InChIInChI=1S/C22H39N5O2/c1-17(16-28)18(2)20(29)15-26-11-7-8-19(14-26)24-22-23-10-9-21(25-22)27-12-5-3-4-6-13-27/h9-10,17-20,28-29H,3-8,11-16H2,1-2H3,(H,23,24,25)/t17-,18-,19?,20+/m1/s1
InChIKeyGXBWSPFUZFSNMY-WMDPXKEHSA-N
MW405.59 g/mol
LogP2.36
Rot. Bonds8

About (2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol

(2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol (PubChem CID 142906400) has the molecular formula C22H39N5O2 and a molecular weight of 405.59 g/mol. Its IUPAC name is (2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol.

Molecular Properties

Compound Name(2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol
PubChem CID142906400
Molecular FormulaC22H39N5O2
Molecular Weight405.59 g/mol
Exact Mass405.31
IUPAC Name(2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol
SMILESC[C@H]([C@H](C)CO)[C@@H](O)CN1CCCC(Nc2nccc(N3CCCCCC3)n2)C1
InChIInChI=1S/C22H39N5O2/c1-17(16-28)18(2)20(29)15-26-11-7-8-19(14-26)24-22-23-10-9-21(25-22)27-12-5-3-4-6-13-27/h9-10,17-20,28-29H,3-8,11-16H2,1-2H3,(H,23,24,25)/t17-,18-,19?,20+/m1/s1
InChIKeyGXBWSPFUZFSNMY-WMDPXKEHSA-N
XLogP2.36
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol with MolForge

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Launch Full Analysis

Related Compounds

4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086135
4-(azepan-1-yl)-N-[1-(2,6-dimethylhept-5-enyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903058
4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 23086379
4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903182
4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086216
1-[2-[[1-(cyclohexylmethyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol
CID 70719484
[4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid
CID 23086415
3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol
CID 23086371
4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086015
4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 66903863
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine
CID 66903224
4-(azepan-1-yl)-N-[1-(3,7-dimethylocta-2,6-dienyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903798

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol?
The IUPAC name of (2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol (CID 142906400) is (2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol.
What is the SMILES notation for (2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol?
The canonical SMILES for (2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol is C[C@H]([C@H](C)CO)[C@@H](O)CN1CCCC(Nc2nccc(N3CCCCCC3)n2)C1.
What is the InChIKey of (2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol?
The InChIKey is GXBWSPFUZFSNMY-WMDPXKEHSA-N. The full InChI is InChI=1S/C22H39N5O2/c1-17(16-28)18(2)20(29)15-26-11-7-8-19(14-26)24-22-23-10-9-21(25-22)27-12-5-3-4-6-13-27/h9-10,17-20,28-29H,3-8,11-16H2,1-2H3,(H,23,24,25)/t17-,18-,19?,20+/m1/s1.
What are the key properties of (2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol?
(2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol has a molecular weight of 405.59 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol is sourced from PubChem (CID 142906400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).