N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide

C26H31N7O2 — CID 91559040

IUPACN-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
SMILESCCC(=O)NC1CCN(c2nc(NCc3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)C1
InChIInChI=1S/C26H31N7O2/c1-4-22(34)29-19-9-10-32(14-19)26-30-23-20(15-33(16(2)3)25(23)35)24(31-26)28-13-17-11-18-7-5-6-8-21(18)27-12-17/h5-8,11-12,16,19H,4,9-10,13-15H2,1-3H3,(H,29,34)(H,28,30,31)
InChIKeyYOUXGHVNEXVNBB-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.11
Rot. Bonds7

About N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide

N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide (PubChem CID 91559040) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
PubChem CID91559040
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC NameN-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
SMILESCCC(=O)NC1CCN(c2nc(NCc3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)C1
InChIInChI=1S/C26H31N7O2/c1-4-22(34)29-19-9-10-32(14-19)26-30-23-20(15-33(16(2)3)25(23)35)24(31-26)28-13-17-11-18-7-5-6-8-21(18)27-12-17/h5-8,11-12,16,19H,4,9-10,13-15H2,1-3H3,(H,29,34)(H,28,30,31)
InChIKeyYOUXGHVNEXVNBB-UHFFFAOYSA-N
XLogP3.11
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide with MolForge

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Related Compounds

N-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
CID 91198986
2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431898
1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 68724014
2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431855
1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91017410
N-[(3S)-1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]propanamide
CID 166323522
2-(4-acetylpiperazin-1-yl)-4-[(1-methylindol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431922
2-[3-(dimethylamino)pyrrolidin-1-yl]-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-7-ol
CID 91152991
2-(4-acetylpiperazin-1-yl)-4-[[4-[(dimethylamino)methyl]phenyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 71021279
4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 71021202
2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431822
4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one
CID 90900908

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide?
The IUPAC name of N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide (CID 91559040) is N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide?
The canonical SMILES for N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide is CCC(=O)NC1CCN(c2nc(NCc3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)C1.
What is the InChIKey of N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide?
The InChIKey is YOUXGHVNEXVNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-4-22(34)29-19-9-10-32(14-19)26-30-23-20(15-33(16(2)3)25(23)35)24(31-26)28-13-17-11-18-7-5-6-8-21(18)27-12-17/h5-8,11-12,16,19H,4,9-10,13-15H2,1-3H3,(H,29,34)(H,28,30,31).
What are the key properties of N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide?
N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide has a molecular weight of 473.58 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 91559040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).