N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide

C18H26N6O2 — CID 72921351

IUPACN-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
SMILESCC(C)[C@H]1CN(c2ccnc(N)n2)C[C@@H]1NC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C18H26N6O2/c1-12(2)13-9-24(15-3-6-21-17(20)23-15)10-14(13)22-16(25)18(11-19)4-7-26-8-5-18/h3,6,12-14H,4-5,7-10H2,1-2H3,(H,22,25)(H2,20,21,23)/t13-,14+/m1/s1
InChIKeyDRONGIQDVSGHIX-KGLIPLIRSA-N
MW358.45 g/mol
LogP0.96
Rot. Bonds4

About N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide

N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide (PubChem CID 72921351) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
PubChem CID72921351
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC NameN-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
SMILESCC(C)[C@H]1CN(c2ccnc(N)n2)C[C@@H]1NC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C18H26N6O2/c1-12(2)13-9-24(15-3-6-21-17(20)23-15)10-14(13)22-16(25)18(11-19)4-7-26-8-5-18/h3,6,12-14H,4-5,7-10H2,1-2H3,(H,22,25)(H2,20,21,23)/t13-,14+/m1/s1
InChIKeyDRONGIQDVSGHIX-KGLIPLIRSA-N
XLogP0.96
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide?
The IUPAC name of N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide (CID 72921351) is N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide is CC(C)[C@H]1CN(c2ccnc(N)n2)C[C@@H]1NC(=O)C1(C#N)CCOCC1.
What is the InChIKey of N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide?
The InChIKey is DRONGIQDVSGHIX-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-12(2)13-9-24(15-3-6-21-17(20)23-15)10-14(13)22-16(25)18(11-19)4-7-26-8-5-18/h3,6,12-14H,4-5,7-10H2,1-2H3,(H,22,25)(H2,20,21,23)/t13-,14+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide?
N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide is sourced from PubChem (CID 72921351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).