N-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide

C19H25N9O — CID 118073730

IUPACN-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C1
InChIInChI=1S/C19H25N9O/c1-5-15(29)22-13-6-7-27(10-13)19-24-17(23-14-8-21-26(4)9-14)16-18(25-19)28(11-20-16)12(2)3/h5,8-9,11-13H,1,6-7,10H2,2-4H3,(H,22,29)(H,23,24,25)/t13-/m0/s1
InChIKeyCEWPNYVVNKGXKD-ZDUSSCGKSA-N
MW395.47 g/mol
LogP1.77
Rot. Bonds6

About N-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide

N-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 118073730) has the molecular formula C19H25N9O and a molecular weight of 395.47 g/mol. Its IUPAC name is N-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
PubChem CID118073730
Molecular FormulaC19H25N9O
Molecular Weight395.47 g/mol
Exact Mass395.22
IUPAC NameN-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C1
InChIInChI=1S/C19H25N9O/c1-5-15(29)22-13-6-7-27(10-13)19-24-17(23-14-8-21-26(4)9-14)16-18(25-19)28(11-20-16)12(2)3/h5,8-9,11-13H,1,6-7,10H2,2-4H3,(H,22,29)(H,23,24,25)/t13-/m0/s1
InChIKeyCEWPNYVVNKGXKD-ZDUSSCGKSA-N
XLogP1.77
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide (CID 118073730) is N-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C1.
What is the InChIKey of N-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is CEWPNYVVNKGXKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25N9O/c1-5-15(29)22-13-6-7-27(10-13)19-24-17(23-14-8-21-26(4)9-14)16-18(25-19)28(11-20-16)12(2)3/h5,8-9,11-13H,1,6-7,10H2,2-4H3,(H,22,29)(H,23,24,25)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?
N-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 395.47 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118073730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).