(2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide

C27H35N7O — CID 91342361

IUPAC(2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide
SMILESCCN1CCN(c2ccc(Nc3nccc(-c4ccc(N[C@H](C(N)=O)C(C)C)cc4)n3)cc2)CC1
InChIInChI=1S/C27H35N7O/c1-4-33-15-17-34(18-16-33)23-11-9-22(10-12-23)31-27-29-14-13-24(32-27)20-5-7-21(8-6-20)30-25(19(2)3)26(28)35/h5-14,19,25,30H,4,15-18H2,1-3H3,(H2,28,35)(H,29,31,32)/t25-/m0/s1
InChIKeyBKZDSGRGFSMZKK-VWLOTQADSA-N
MW473.63 g/mol
LogP3.95
Rot. Bonds9

About (2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide

(2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide (PubChem CID 91342361) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is (2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide
PubChem CID91342361
Molecular FormulaC27H35N7O
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Name(2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide
SMILESCCN1CCN(c2ccc(Nc3nccc(-c4ccc(N[C@H](C(N)=O)C(C)C)cc4)n3)cc2)CC1
InChIInChI=1S/C27H35N7O/c1-4-33-15-17-34(18-16-33)23-11-9-22(10-12-23)31-27-29-14-13-24(32-27)20-5-7-21(8-6-20)30-25(19(2)3)26(28)35/h5-14,19,25,30H,4,15-18H2,1-3H3,(H2,28,35)(H,29,31,32)/t25-/m0/s1
InChIKeyBKZDSGRGFSMZKK-VWLOTQADSA-N
XLogP3.95
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide
CID 69021858
4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide
CID 69107197
4-(4-ethylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 112888331
(2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
CID 151638418
(2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide
CID 70313966
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
(2R)-2-amino-3-hydroxy-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]butanamide
CID 69022530
(2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023726
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
1-[4-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112888321
4-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine
CID 112888270

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide (CID 91342361) is (2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide is CCN1CCN(c2ccc(Nc3nccc(-c4ccc(N[C@H](C(N)=O)C(C)C)cc4)n3)cc2)CC1.
What is the InChIKey of (2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide?
The InChIKey is BKZDSGRGFSMZKK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35N7O/c1-4-33-15-17-34(18-16-33)23-11-9-22(10-12-23)31-27-29-14-13-24(32-27)20-5-7-21(8-6-20)30-25(19(2)3)26(28)35/h5-14,19,25,30H,4,15-18H2,1-3H3,(H2,28,35)(H,29,31,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide?
(2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide has a molecular weight of 473.63 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide is sourced from PubChem (CID 91342361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).