N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide

C23H30ClN7O — CID 142729505

IUPACN-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCN(c2nc(Nc3ccc(N4CCN(CC)CC4)cc3)ncc2Cl)C1
InChIInChI=1S/C23H30ClN7O/c1-3-21(32)26-18-9-10-31(16-18)22-20(24)15-25-23(28-22)27-17-5-7-19(8-6-17)30-13-11-29(4-2)12-14-30/h3,5-8,15,18H,1,4,9-14,16H2,2H3,(H,26,32)(H,25,27,28)/t18-/m1/s1
InChIKeyFXDJEPBMUZUSPC-GOSISDBHSA-N
MW455.99 g/mol
LogP2.90
Rot. Bonds7

About N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide

N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 142729505) has the molecular formula C23H30ClN7O and a molecular weight of 455.99 g/mol. Its IUPAC name is N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
PubChem CID142729505
Molecular FormulaC23H30ClN7O
Molecular Weight455.99 g/mol
Exact Mass455.22
IUPAC NameN-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCN(c2nc(Nc3ccc(N4CCN(CC)CC4)cc3)ncc2Cl)C1
InChIInChI=1S/C23H30ClN7O/c1-3-21(32)26-18-9-10-31(16-18)22-20(24)15-25-23(28-22)27-17-5-7-19(8-6-17)30-13-11-29(4-2)12-14-30/h3,5-8,15,18H,1,4,9-14,16H2,2H3,(H,26,32)(H,25,27,28)/t18-/m1/s1
InChIKeyFXDJEPBMUZUSPC-GOSISDBHSA-N
XLogP2.90
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 142729544
N-[1-(4-methoxyphenyl)pyrrolidin-3-yl]prop-2-enamide
CID 139018722
6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one
CID 46843695
N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281533
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
CID 171725392
N-[2-chloro-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118029333
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
1-[3-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 72703146
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
CID 154865404
N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
CID 86679649
N-(1-ethylpyrrolidin-3-yl)prop-2-enamide
CID 130959352

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide (CID 142729505) is N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCN(c2nc(Nc3ccc(N4CCN(CC)CC4)cc3)ncc2Cl)C1.
What is the InChIKey of N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is FXDJEPBMUZUSPC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30ClN7O/c1-3-21(32)26-18-9-10-31(16-18)22-20(24)15-25-23(28-22)27-17-5-7-19(8-6-17)30-13-11-29(4-2)12-14-30/h3,5-8,15,18H,1,4,9-14,16H2,2H3,(H,26,32)(H,25,27,28)/t18-/m1/s1.
What are the key properties of N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide?
N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 455.99 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 142729505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).