N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide

C19H23F2N5O2 — CID 146113488

IUPACN-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide
SMILESCO[C@@H]1CN(c2ccnc(N)n2)C[C@@H]1NC(=O)CCCc1cc(F)ccc1F
InChIInChI=1S/C19H23F2N5O2/c1-28-16-11-26(17-7-8-23-19(22)25-17)10-15(16)24-18(27)4-2-3-12-9-13(20)5-6-14(12)21/h5-9,15-16H,2-4,10-11H2,1H3,(H,24,27)(H2,22,23,25)/t15-,16+/m0/s1
InChIKeyFAUVBPRQVLVIDP-JKSUJKDBSA-N
MW391.42 g/mol
LogP1.68
Rot. Bonds7

About N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide

N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide (PubChem CID 146113488) has the molecular formula C19H23F2N5O2 and a molecular weight of 391.42 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide
PubChem CID146113488
Molecular FormulaC19H23F2N5O2
Molecular Weight391.42 g/mol
Exact Mass391.18
IUPAC NameN-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide
SMILESCO[C@@H]1CN(c2ccnc(N)n2)C[C@@H]1NC(=O)CCCc1cc(F)ccc1F
InChIInChI=1S/C19H23F2N5O2/c1-28-16-11-26(17-7-8-23-19(22)25-17)10-15(16)24-18(27)4-2-3-12-9-13(20)5-6-14(12)21/h5-9,15-16H,2-4,10-11H2,1H3,(H,24,27)(H2,22,23,25)/t15-,16+/m0/s1
InChIKeyFAUVBPRQVLVIDP-JKSUJKDBSA-N
XLogP1.68
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate
CID 178108142
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-3-methoxypropanamide
CID 133133456
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine
CID 146153841
N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]-3-(1-methylimidazol-2-yl)propanamide
CID 146113439
N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide
CID 146113462
N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide
CID 167966193
2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide
CID 146113441
4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
CID 146112158
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-[2-methoxyethyl(methyl)amino]acetamide
CID 133121592
4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
CID 146112127
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 133116687
3-(2,5-difluorophenyl)-N-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]propanamide
CID 95274540

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide?
The IUPAC name of N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide (CID 146113488) is N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide.
What is the SMILES notation for N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide?
The canonical SMILES for N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide is CO[C@@H]1CN(c2ccnc(N)n2)C[C@@H]1NC(=O)CCCc1cc(F)ccc1F.
What is the InChIKey of N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide?
The InChIKey is FAUVBPRQVLVIDP-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H23F2N5O2/c1-28-16-11-26(17-7-8-23-19(22)25-17)10-15(16)24-18(27)4-2-3-12-9-13(20)5-6-14(12)21/h5-9,15-16H,2-4,10-11H2,1H3,(H,24,27)(H2,22,23,25)/t15-,16+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide?
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide has a molecular weight of 391.42 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide is sourced from PubChem (CID 146113488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).