(3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

C19H26N6 — CID 155301815

IUPAC(3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILESCCC/C=C\c1c(C)ncnc1-c1cn([C@H](C)CC#N)nc1NCC
InChIInChI=1S/C19H26N6/c1-5-7-8-9-16-15(4)22-13-23-18(16)17-12-25(14(3)10-11-20)24-19(17)21-6-2/h8-9,12-14H,5-7,10H2,1-4H3,(H,21,24)/b9-8-/t14-/m1/s1
InChIKeyFLFQISAOLQRWAP-QIAWRQBBSA-N
MW338.46 g/mol
LogP4.37
Rot. Bonds8

About (3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

(3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (PubChem CID 155301815) has the molecular formula C19H26N6 and a molecular weight of 338.46 g/mol. Its IUPAC name is (3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name(3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
PubChem CID155301815
Molecular FormulaC19H26N6
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name(3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILESCCC/C=C\c1c(C)ncnc1-c1cn([C@H](C)CC#N)nc1NCC
InChIInChI=1S/C19H26N6/c1-5-7-8-9-16-15(4)22-13-23-18(16)17-12-25(14(3)10-11-20)24-19(17)21-6-2/h8-9,12-14H,5-7,10H2,1-4H3,(H,21,24)/b9-8-/t14-/m1/s1
InChIKeyFLFQISAOLQRWAP-QIAWRQBBSA-N
XLogP4.37
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The IUPAC name of (3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (CID 155301815) is (3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.
What is the SMILES notation for (3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The canonical SMILES for (3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is CCC/C=C\c1c(C)ncnc1-c1cn([C@H](C)CC#N)nc1NCC.
What is the InChIKey of (3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The InChIKey is FLFQISAOLQRWAP-QIAWRQBBSA-N. The full InChI is InChI=1S/C19H26N6/c1-5-7-8-9-16-15(4)22-13-23-18(16)17-12-25(14(3)10-11-20)24-19(17)21-6-2/h8-9,12-14H,5-7,10H2,1-4H3,(H,21,24)/b9-8-/t14-/m1/s1.
What are the key properties of (3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
(3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile has a molecular weight of 338.46 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(ethylamino)-4-[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 155301815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).