(2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one

C29H46N6O3 — CID 168910381

IUPAC(2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
SMILESCCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(N2CCC(N(C)C)CC2)n1
InChIInChI=1S/C29H46N6O3/c1-5-9-23(28(37)22-11-6-7-12-24(22)36)27(30)29-31-25(35-16-13-20(14-17-35)33(2)3)18-26(32-29)38-19-21-10-8-15-34(21)4/h18,20-22H,5-17,19,30H2,1-4H3/b27-23-/t21-,22-/m0/s1
InChIKeyBVAPUFQLARKGHT-MWQJQQHTSA-N
MW526.73 g/mol
LogP3.28
Rot. Bonds10

About (2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one

(2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (PubChem CID 168910381) has the molecular formula C29H46N6O3 and a molecular weight of 526.73 g/mol. Its IUPAC name is (2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
PubChem CID168910381
Molecular FormulaC29H46N6O3
Molecular Weight526.73 g/mol
Exact Mass526.36
IUPAC Name(2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
SMILESCCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(N2CCC(N(C)C)CC2)n1
InChIInChI=1S/C29H46N6O3/c1-5-9-23(28(37)22-11-6-7-12-24(22)36)27(30)29-31-25(35-16-13-20(14-17-35)33(2)3)18-26(32-29)38-19-21-10-8-15-34(21)4/h18,20-22H,5-17,19,30H2,1-4H3/b27-23-/t21-,22-/m0/s1
InChIKeyBVAPUFQLARKGHT-MWQJQQHTSA-N
XLogP3.28
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (CID 168910381) is (2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one is CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(N2CCC(N(C)C)CC2)n1.
What is the InChIKey of (2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The InChIKey is BVAPUFQLARKGHT-MWQJQQHTSA-N. The full InChI is InChI=1S/C29H46N6O3/c1-5-9-23(28(37)22-11-6-7-12-24(22)36)27(30)29-31-25(35-16-13-20(14-17-35)33(2)3)18-26(32-29)38-19-21-10-8-15-34(21)4/h18,20-22H,5-17,19,30H2,1-4H3/b27-23-/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
(2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one has a molecular weight of 526.73 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2Z)-2-[amino-[4-[4-(dimethylamino)piperidin-1-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one is sourced from PubChem (CID 168910381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).