(3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol

C20H22FN5O — CID 146111637

IUPAC(3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESNC[C@H]1C[C@@H](O)CN1c1cc(NCc2ccc3ccccc3c2F)ncn1
InChIInChI=1S/C20H22FN5O/c21-20-14(6-5-13-3-1-2-4-17(13)20)10-23-18-8-19(25-12-24-18)26-11-16(27)7-15(26)9-22/h1-6,8,12,15-16,27H,7,9-11,22H2,(H,23,24,25)/t15-,16-/m1/s1
InChIKeyYHSFWZHSPMJNJB-HZPDHXFCSA-N
MW367.43 g/mol
LogP2.28
Rot. Bonds5

About (3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol

(3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 146111637) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is (3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID146111637
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name(3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESNC[C@H]1C[C@@H](O)CN1c1cc(NCc2ccc3ccccc3c2F)ncn1
InChIInChI=1S/C20H22FN5O/c21-20-14(6-5-13-3-1-2-4-17(13)20)10-23-18-8-19(25-12-24-18)26-11-16(27)7-15(26)9-22/h1-6,8,12,15-16,27H,7,9-11,22H2,(H,23,24,25)/t15-,16-/m1/s1
InChIKeyYHSFWZHSPMJNJB-HZPDHXFCSA-N
XLogP2.28
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 166285984
(3R,5R)-5-(aminomethyl)-1-[6-[[1-(3-chlorophenyl)cyclopropyl]methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 146111614
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(2-methyl-1-benzofuran-3-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 166285998
(3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 166285970
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 166285961
5-(aminomethyl)-1-pyridin-2-ylpyrrolidin-3-ol
CID 130855888
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 166285971
5-[(dimethylamino)methyl]-1-[6-(propylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 80856273
(3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 166286004
6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyrimidin-4-amine
CID 146115719
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 167926610
5-[[[6-[(2R,4R)-2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]pyridin-3-ol
CID 146113312

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol (CID 146111637) is (3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol is NC[C@H]1C[C@@H](O)CN1c1cc(NCc2ccc3ccccc3c2F)ncn1.
What is the InChIKey of (3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is YHSFWZHSPMJNJB-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H22FN5O/c21-20-14(6-5-13-3-1-2-4-17(13)20)10-23-18-8-19(25-12-24-18)26-11-16(27)7-15(26)9-22/h1-6,8,12,15-16,27H,7,9-11,22H2,(H,23,24,25)/t15-,16-/m1/s1.
What are the key properties of (3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
(3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 367.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 146111637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).