N-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide

C21H28FN9O2 — CID 118073634

IUPACN-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)(C)C)c3n2)C[C@H]1F
InChIInChI=1S/C21H28FN9O2/c1-7-15(32)24-13-10-30(8-12(13)22)20-26-17(25-14-9-29(5)28-19(14)33-6)16-18(27-20)31(11-23-16)21(2,3)4/h7,9,11-13H,1,8,10H2,2-6H3,(H,24,32)(H,25,26,27)/t12-,13-/m1/s1
InChIKeyCPHKKAZXAJOGRP-CHWSQXEVSA-N
MW457.51 g/mol
LogP1.90
Rot. Bonds6

About N-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide

N-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (PubChem CID 118073634) has the molecular formula C21H28FN9O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
PubChem CID118073634
Molecular FormulaC21H28FN9O2
Molecular Weight457.51 g/mol
Exact Mass457.23
IUPAC NameN-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)(C)C)c3n2)C[C@H]1F
InChIInChI=1S/C21H28FN9O2/c1-7-15(32)24-13-10-30(8-12(13)22)20-26-17(25-14-9-29(5)28-19(14)33-6)16-18(27-20)31(11-23-16)21(2,3)4/h7,9,11-13H,1,8,10H2,2-6H3,(H,24,32)(H,25,26,27)/t12-,13-/m1/s1
InChIKeyCPHKKAZXAJOGRP-CHWSQXEVSA-N
XLogP1.90
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.90
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,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (CID 118073634) is N-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)(C)C)c3n2)C[C@H]1F.
What is the InChIKey of N-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The InChIKey is CPHKKAZXAJOGRP-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H28FN9O2/c1-7-15(32)24-13-10-30(8-12(13)22)20-26-17(25-14-9-29(5)28-19(14)33-6)16-18(27-20)31(11-23-16)21(2,3)4/h7,9,11-13H,1,8,10H2,2-6H3,(H,24,32)(H,25,26,27)/t12-,13-/m1/s1.
What are the key properties of N-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
N-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide has a molecular weight of 457.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118073634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).