(6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one

C22H35N5O2 — CID 125159821

IUPAC(6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one
SMILESCCc1cnc(C)nc1NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1
InChIInChI=1S/C22H35N5O2/c1-3-19-10-23-16(2)25-22(19)24-11-20-14-27(21(28)15-29-20)13-18-6-8-26(9-7-18)12-17-4-5-17/h10,17-18,20H,3-9,11-15H2,1-2H3,(H,23,24,25)/t20-/m0/s1
InChIKeyUWSPHGBTFPMXRJ-FQEVSTJZSA-N
MW401.56 g/mol
LogP2.11
Rot. Bonds8

About (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one

(6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one (PubChem CID 125159821) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one.

Molecular Properties

Compound Name(6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one
PubChem CID125159821
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name(6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one
SMILESCCc1cnc(C)nc1NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1
InChIInChI=1S/C22H35N5O2/c1-3-19-10-23-16(2)25-22(19)24-11-20-14-27(21(28)15-29-20)13-18-6-8-26(9-7-18)12-17-4-5-17/h10,17-18,20H,3-9,11-15H2,1-2H3,(H,23,24,25)/t20-/m0/s1
InChIKeyUWSPHGBTFPMXRJ-FQEVSTJZSA-N
XLogP2.11
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one?
The IUPAC name of (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one (CID 125159821) is (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one.
What is the SMILES notation for (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one?
The canonical SMILES for (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one is CCc1cnc(C)nc1NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1.
What is the InChIKey of (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one?
The InChIKey is UWSPHGBTFPMXRJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-3-19-10-23-16(2)25-22(19)24-11-20-14-27(21(28)15-29-20)13-18-6-8-26(9-7-18)12-17-4-5-17/h10,17-18,20H,3-9,11-15H2,1-2H3,(H,23,24,25)/t20-/m0/s1.
What are the key properties of (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one?
(6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one has a molecular weight of 401.56 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]morpholin-3-one is sourced from PubChem (CID 125159821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).