(2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one

C27H41N5O3 — CID 168910800

IUPAC(2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-methylpyrrolidin-3-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([C@@H]2CCN(C)C2)n1
InChIInChI=1S/C27H41N5O3/c1-4-8-21(26(34)20-10-5-6-11-23(20)33)25(28)27-29-22(18-12-14-31(2)16-18)15-24(30-27)35-17-19-9-7-13-32(19)3/h15,18-20H,4-14,16-17,28H2,1-3H3/b25-21-/t18-,19+,20+/m1/s1
InChIKeyNFGSGXLKFDLYTR-ZUAHSSTKSA-N
MW483.66 g/mol
LogP3.17
Rot. Bonds9

About (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one

(2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (PubChem CID 168910800) has the molecular formula C27H41N5O3 and a molecular weight of 483.66 g/mol. Its IUPAC name is (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-methylpyrrolidin-3-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-[(3R)-1-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
PubChem CID168910800
Molecular FormulaC27H41N5O3
Molecular Weight483.66 g/mol
Exact Mass483.32
IUPAC Name(2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-methylpyrrolidin-3-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([C@@H]2CCN(C)C2)n1
InChIInChI=1S/C27H41N5O3/c1-4-8-21(26(34)20-10-5-6-11-23(20)33)25(28)27-29-22(18-12-14-31(2)16-18)15-24(30-27)35-17-19-9-7-13-32(19)3/h15,18-20H,4-14,16-17,28H2,1-3H3/b25-21-/t18-,19+,20+/m1/s1
InChIKeyNFGSGXLKFDLYTR-ZUAHSSTKSA-N
XLogP3.17
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

acetylene;(Z)-2-amino-3-[[2-[(Z)-1-amino-2-[(1S)-2-oxocyclohexanecarbonyl]pent-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]amino]prop-2-enal;N-methylmethanamine
CID 168910499
acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol
CID 168910752
(2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
CID 168911071
(4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168909606
(4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 174073470
tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 168910953
acetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol
CID 168910897
4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carboxylic acid
CID 168910704
methyl 4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carboxylate
CID 178104654
(4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168911049
2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one
CID 172612744
2-chloro-6-[(1-methylpiperidin-2-yl)methoxy]pyridine-4-carboxylic acid
CID 65472831

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-methylpyrrolidin-3-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-[(3R)-1-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (CID 168910800) is (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-methylpyrrolidin-3-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-[(3R)-1-methylpyrrolidin-3-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-[(3R)-1-methylpyrrolidin-3-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([C@@H]2CCN(C)C2)n1.
What is the InChIKey of (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The InChIKey is NFGSGXLKFDLYTR-ZUAHSSTKSA-N. The full InChI is InChI=1S/C27H41N5O3/c1-4-8-21(26(34)20-10-5-6-11-23(20)33)25(28)27-29-22(18-12-14-31(2)16-18)15-24(30-27)35-17-19-9-7-13-32(19)3/h15,18-20H,4-14,16-17,28H2,1-3H3/b25-21-/t18-,19+,20+/m1/s1.
What are the key properties of (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
(2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one has a molecular weight of 483.66 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one is sourced from PubChem (CID 168910800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).