N-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide

C23H33FN10O — CID 118073721

IUPACN-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cnn(CCN(C)C)c3)c3ncn(C(C)(C)C)c3n2)C[C@@H]1F
InChIInChI=1S/C23H33FN10O/c1-7-18(35)28-17-13-32(12-16(17)24)22-29-20(19-21(30-22)34(14-25-19)23(2,3)4)27-15-10-26-33(11-15)9-8-31(5)6/h7,10-11,14,16-17H,1,8-9,12-13H2,2-6H3,(H,28,35)(H,27,29,30)/t16-,17+/m0/s1
InChIKeyQZTUKHWMZZUVAM-DLBZAZTESA-N
MW484.58 g/mol
LogP1.91
Rot. Bonds8

About N-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide

N-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (PubChem CID 118073721) has the molecular formula C23H33FN10O and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
PubChem CID118073721
Molecular FormulaC23H33FN10O
Molecular Weight484.58 g/mol
Exact Mass484.28
IUPAC NameN-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cnn(CCN(C)C)c3)c3ncn(C(C)(C)C)c3n2)C[C@@H]1F
InChIInChI=1S/C23H33FN10O/c1-7-18(35)28-17-13-32(12-16(17)24)22-29-20(19-21(30-22)34(14-25-19)23(2,3)4)27-15-10-26-33(11-15)9-8-31(5)6/h7,10-11,14,16-17H,1,8-9,12-13H2,2-6H3,(H,28,35)(H,27,29,30)/t16-,17+/m0/s1
InChIKeyQZTUKHWMZZUVAM-DLBZAZTESA-N
XLogP1.91
TPSA109.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (CID 118073721) is N-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CN(c2nc(Nc3cnn(CCN(C)C)c3)c3ncn(C(C)(C)C)c3n2)C[C@@H]1F.
What is the InChIKey of N-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The InChIKey is QZTUKHWMZZUVAM-DLBZAZTESA-N. The full InChI is InChI=1S/C23H33FN10O/c1-7-18(35)28-17-13-32(12-16(17)24)22-29-20(19-21(30-22)34(14-25-19)23(2,3)4)27-15-10-26-33(11-15)9-8-31(5)6/h7,10-11,14,16-17H,1,8-9,12-13H2,2-6H3,(H,28,35)(H,27,29,30)/t16-,17+/m0/s1.
What are the key properties of N-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
N-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide has a molecular weight of 484.58 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118073721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).