(2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane

C34H59N5O3 — CID 168909696

IUPAC(2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
SMILESC/C=C\C=C(/C)Nc1cc(OC[C@@H]2CCCN2C)nc(/C(N)=C(\CCC)C(=O)[C@H]2CCCCC2=O)n1.CC.CC.CC
InChIInChI=1S/C28H41N5O3.3C2H6/c1-5-7-12-19(3)30-24-17-25(36-18-20-13-10-16-33(20)4)32-28(31-24)26(29)22(11-6-2)27(35)21-14-8-9-15-23(21)34;3*1-2/h5,7,12,17,20-21H,6,8-11,13-16,18,29H2,1-4H3,(H,30,31,32);3*1-2H3/b7-5-,19-12+,26-22-;;;/t20-,21-;;;/m0.../s1
InChIKeyRVLNYSYNBSSAJR-VYBGYGRSSA-N
MW585.88 g/mol
LogP7.72
Rot. Bonds11

About (2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane

(2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane (PubChem CID 168909696) has the molecular formula C34H59N5O3 and a molecular weight of 585.88 g/mol. Its IUPAC name is (2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane.

Molecular Properties

Compound Name(2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
PubChem CID168909696
Molecular FormulaC34H59N5O3
Molecular Weight585.88 g/mol
Exact Mass585.46
IUPAC Name(2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
SMILESC/C=C\C=C(/C)Nc1cc(OC[C@@H]2CCCN2C)nc(/C(N)=C(\CCC)C(=O)[C@H]2CCCCC2=O)n1.CC.CC.CC
InChIInChI=1S/C28H41N5O3.3C2H6/c1-5-7-12-19(3)30-24-17-25(36-18-20-13-10-16-33(20)4)32-28(31-24)26(29)22(11-6-2)27(35)21-14-8-9-15-23(21)34;3*1-2/h5,7,12,17,20-21H,6,8-11,13-16,18,29H2,1-4H3,(H,30,31,32);3*1-2H3/b7-5-,19-12+,26-22-;;;/t20-,21-;;;/m0.../s1
InChIKeyRVLNYSYNBSSAJR-VYBGYGRSSA-N
XLogP7.72
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.88
LogP ≤ 57.72
H-Bond Donors ≤ 52
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4Z,6R)-4-[amino-[4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910541
(4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910624
(4Z,6R)-4-[amino-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910840
(6S)-5-amino-4-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one
CID 169892643
(6S)-5-amino-4-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one
CID 169892673
(6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174070732
(6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174070770
(6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174070846
(6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174071109
(6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174071268
(6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one
CID 168909556
(6S)-5-amino-4-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one
CID 168909557

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?
The IUPAC name of (2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane (CID 168909696) is (2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane.
What is the SMILES notation for (2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?
The canonical SMILES for (2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane is C/C=C\C=C(/C)Nc1cc(OC[C@@H]2CCCN2C)nc(/C(N)=C(\CCC)C(=O)[C@H]2CCCCC2=O)n1.CC.CC.CC.
What is the InChIKey of (2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?
The InChIKey is RVLNYSYNBSSAJR-VYBGYGRSSA-N. The full InChI is InChI=1S/C28H41N5O3.3C2H6/c1-5-7-12-19(3)30-24-17-25(36-18-20-13-10-16-33(20)4)32-28(31-24)26(29)22(11-6-2)27(35)21-14-8-9-15-23(21)34;3*1-2/h5,7,12,17,20-21H,6,8-11,13-16,18,29H2,1-4H3,(H,30,31,32);3*1-2H3/b7-5-,19-12+,26-22-;;;/t20-,21-;;;/m0.../s1.
What are the key properties of (2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?
(2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane has a molecular weight of 585.88 g/mol, XLogP of 7.72, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2Z)-2-[amino-[4-[[(2E,4Z)-hexa-2,4-dien-2-yl]amino]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane is sourced from PubChem (CID 168909696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).