3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one

C22H38N6O — CID 95103081

IUPAC3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
SMILESCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(CC(C)C)CC3)C2)ncn1
InChIInChI=1S/C22H38N6O/c1-4-23-20-14-21(25-17-24-20)28-9-5-6-19(16-28)7-8-22(29)27-12-10-26(11-13-27)15-18(2)3/h14,17-19H,4-13,15-16H2,1-3H3,(H,23,24,25)/t19-/m0/s1
InChIKeyIJODZFLEPYUGJY-IBGZPJMESA-N
MW402.59 g/mol
LogP2.71
Rot. Bonds8

About 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one

3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one (PubChem CID 95103081) has the molecular formula C22H38N6O and a molecular weight of 402.59 g/mol. Its IUPAC name is 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
PubChem CID95103081
Molecular FormulaC22H38N6O
Molecular Weight402.59 g/mol
Exact Mass402.31
IUPAC Name3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
SMILESCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(CC(C)C)CC3)C2)ncn1
InChIInChI=1S/C22H38N6O/c1-4-23-20-14-21(25-17-24-20)28-9-5-6-19(16-28)7-8-22(29)27-12-10-26(11-13-27)15-18(2)3/h14,17-19H,4-13,15-16H2,1-3H3,(H,23,24,25)/t19-/m0/s1
InChIKeyIJODZFLEPYUGJY-IBGZPJMESA-N
XLogP2.71
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one (CID 95103081) is 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one is CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(CC(C)C)CC3)C2)ncn1.
What is the InChIKey of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?
The InChIKey is IJODZFLEPYUGJY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H38N6O/c1-4-23-20-14-21(25-17-24-20)28-9-5-6-19(16-28)7-8-22(29)27-12-10-26(11-13-27)15-18(2)3/h14,17-19H,4-13,15-16H2,1-3H3,(H,23,24,25)/t19-/m0/s1.
What are the key properties of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?
3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one has a molecular weight of 402.59 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 95103081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).