1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one

C16H27N5O — CID 95120094

IUPAC1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCCNc1ccnc(NC[C@H]2CCCN(C(=O)C(C)C)C2)n1
InChIInChI=1S/C16H27N5O/c1-4-17-14-7-8-18-16(20-14)19-10-13-6-5-9-21(11-13)15(22)12(2)3/h7-8,12-13H,4-6,9-11H2,1-3H3,(H2,17,18,19,20)/t13-/m1/s1
InChIKeyKICXAKNSMOOJAR-CYBMUJFWSA-N
MW305.43 g/mol
LogP2.21
Rot. Bonds6

About 1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one

1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 95120094) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID95120094
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCCNc1ccnc(NC[C@H]2CCCN(C(=O)C(C)C)C2)n1
InChIInChI=1S/C16H27N5O/c1-4-17-14-7-8-18-16(20-14)19-10-13-6-5-9-21(11-13)15(22)12(2)3/h7-8,12-13H,4-6,9-11H2,1-3H3,(H2,17,18,19,20)/t13-/m1/s1
InChIKeyKICXAKNSMOOJAR-CYBMUJFWSA-N
XLogP2.21
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one (CID 95120094) is 1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one is CCNc1ccnc(NC[C@H]2CCCN(C(=O)C(C)C)C2)n1.
What is the InChIKey of 1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is KICXAKNSMOOJAR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27N5O/c1-4-17-14-7-8-18-16(20-14)19-10-13-6-5-9-21(11-13)15(22)12(2)3/h7-8,12-13H,4-6,9-11H2,1-3H3,(H2,17,18,19,20)/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one?
1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 305.43 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 95120094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).