N-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C20H23ClN6O2 — CID 118475721

IUPACN-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(N[C@H]3CCN(C(C)=O)C3)ncc2Cl)c1
InChIInChI=1S/C20H23ClN6O2/c1-3-18(29)24-15-6-4-5-14(9-15)10-22-19-17(21)11-23-20(26-19)25-16-7-8-27(12-16)13(2)28/h3-6,9,11,16H,1,7-8,10,12H2,2H3,(H,24,29)(H2,22,23,25,26)/t16-/m0/s1
InChIKeyJMAULYQQXNBHEK-INIZCTEOSA-N
MW414.90 g/mol
LogP2.90
Rot. Bonds7

About N-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475721) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is N-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475721
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC NameN-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(N[C@H]3CCN(C(C)=O)C3)ncc2Cl)c1
InChIInChI=1S/C20H23ClN6O2/c1-3-18(29)24-15-6-4-5-14(9-15)10-22-19-17(21)11-23-20(26-19)25-16-7-8-27(12-16)13(2)28/h3-6,9,11,16H,1,7-8,10,12H2,2H3,(H,24,29)(H2,22,23,25,26)/t16-/m0/s1
InChIKeyJMAULYQQXNBHEK-INIZCTEOSA-N
XLogP2.90
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475721) is N-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(N[C@H]3CCN(C(C)=O)C3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is JMAULYQQXNBHEK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-3-18(29)24-15-6-4-5-14(9-15)10-22-19-17(21)11-23-20(26-19)25-16-7-8-27(12-16)13(2)28/h3-6,9,11,16H,1,7-8,10,12H2,2H3,(H,24,29)(H2,22,23,25,26)/t16-/m0/s1.
What are the key properties of N-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 414.90 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).